GENERAL INFO
| Title: | Permethrin_trans_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417780 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.721325 |
| Cl2 | C13 | 1.723976 |
| O3 | C12 | 1.333551 |
| O3 | C14 | 1.427903 |
| O4 | C12 | 1.205947 |
| O5 | C21 | 1.366193 |
| O5 | C18 | 1.364532 |
| C6 | C7 | 1.505619 |
| C6 | C8 | 1.515720 |
| C6 | C10 | 1.509593 |
| C6 | C9 | 1.509229 |
| C7 | H27 | 1.084045 |
| C7 | C11 | 1.467642 |
| C7 | C8 | 1.511087 |
| C8 | C12 | 1.478167 |
| C8 | H28 | 1.084672 |
| C9 | H29 | 1.089362 |
| C9 | H30 | 1.091571 |
| C9 | H31 | 1.091760 |
| C10 | H32 | 1.091763 |
| C10 | H33 | 1.092179 |
| C10 | H34 | 1.088194 |
| C11 | C13 | 1.326980 |
| C11 | H35 | 1.083529 |
| C14 | C15 | 1.504257 |
| C14 | H36 | 1.090399 |
| C14 | H37 | 1.091989 |
| C15 | C16 | 1.390021 |
| C15 | C17 | 1.389549 |
| C16 | H38 | 1.083784 |
| C16 | C18 | 1.387077 |
| C17 | C19 | 1.387995 |
| C17 | H39 | 1.083035 |
| C18 | C20 | 1.389964 |
| C19 | H40 | 1.082342 |
| C19 | C20 | 1.386961 |
| C20 | H41 | 1.082508 |
| C21 | C22 | 1.389824 |
| C21 | C23 | 1.388678 |
| C22 | H42 | 1.082890 |
| C22 | C24 | 1.388125 |
| C23 | C25 | 1.386706 |
| C23 | H43 | 1.083006 |
| C24 | C26 | 1.388429 |
| C24 | H44 | 1.082464 |
| C25 | H45 | 1.082439 |
| C25 | C26 | 1.388141 |
| C26 | H46 | 1.082022 |
Solvation input
| CPCM Dielectric | -0.02623188Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1958.44993793 | Eh |
| Nuclear Repulsion | 2453.91410017 | Eh |
| Electronic Energy | -4412.36403810 | Eh |
| One Electron Energy | -7561.71183608 | Eh |
| Two Electron Energy | 3149.34779799 | Eh |
| Potential Energy | -3911.00796253 | Eh |
| Kinetic Energy | 1952.55802461 | Eh |
| Virial Ratio | 2.00301754 | |
| Dispersion correction | -0.022869568 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.45288 | 17.85084 | -0.60205 |
| y | 39.69686 | -37.88784 | 1.80902 |
| z | 4.50704 | -5.23580 | -0.72876 |
| μ [Debye] | 5.18808 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44993793 | Eh |
| Final Single Point Energy | -1958.47280749 | |
| CPCM Dielectric | -0.02623188 | Eh |
| Nuclear Repulsion | 2453.91410017 | Eh |
| Dispersion correction | -0.022869568 | Eh |
Report data
This HTML file
